2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C22H31F3N2O6 — CID 155828578

About 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155828578) has the molecular formula C22H31F3N2O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155828578
• Molecular Formula: C22H31F3N2O6
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.21
• IUPAC Name: 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2CC[C@H]3O[C@@H](COCC(=O)N(C)C)CC[C@H]32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N2O4.C2HF3O2/c1-21(2)20(23)14-25-13-17-8-9-18-19(26-17)10-11-22(18)12-15-4-6-16(24-3)7-5-15;3-2(4,5)1(6)7/h4-7,17-19H,8-14H2,1-3H3;(H,6,7)/t17-,18-,19-;/m1./s1
• InChIKey: BRXVVEXKHVAYEX-OYXQGUJPSA-N
• XLogP: 2.56
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155828578) is 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is COc1ccc(CN2CC[C@H]3O[C@@H](COCC(=O)N(C)C)CC[C@H]32)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is BRXVVEXKHVAYEX-OYXQGUJPSA-N. The full InChI is InChI=1S/C20H30N2O4.C2HF3O2/c1-21(2)20(23)14-25-13-17-8-9-18-19(26-17)10-11-22(18)12-15-4-6-16(24-3)7-5-15;3-2(4,5)1(6)7/h4-7,17-19H,8-14H2,1-3H3;(H,6,7)/t17-,18-,19-;/m1./s1.

What are the key properties of 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.49 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).